USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 130 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -0.014 X(o=-0.014,f=-0.4) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.956 K(o=-0.96,f=-2.5!) USER MOD Single : A 32 CYS SG : rot -146:sc= 0.479 USER MOD ----------------------------------------------------------------- ATOM 80 N ILE A 6 -8.345 4.801 -5.017 1.00 0.00 N ATOM 81 CA ILE A 6 -7.791 4.875 -3.670 1.00 0.00 C ATOM 82 C ILE A 6 -6.854 3.704 -3.386 1.00 0.00 C ATOM 83 O ILE A 6 -6.063 3.746 -2.444 1.00 0.00 O ATOM 84 CB ILE A 6 -8.905 4.895 -2.606 1.00 0.00 C ATOM 85 CG1 ILE A 6 -9.905 3.767 -2.862 1.00 0.00 C ATOM 86 CG2 ILE A 6 -9.608 6.245 -2.599 1.00 0.00 C ATOM 87 CD1 ILE A 6 -10.810 3.481 -1.683 1.00 0.00 C ATOM 0 HA ILE A 6 -7.226 5.805 -3.616 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.454 4.739 -1.626 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -10.518 4.025 -3.726 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -9.359 2.859 -3.119 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -10.392 6.243 -1.842 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.886 7.030 -2.372 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -10.049 6.430 -3.578 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -11.493 2.670 -1.937 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -10.206 3.192 -0.823 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -11.384 4.375 -1.439 1.00 0.00 H new ATOM 99 N LYS A 7 -6.946 2.661 -4.204 1.00 0.00 N ATOM 100 CA LYS A 7 -6.105 1.482 -4.037 1.00 0.00 C ATOM 101 C LYS A 7 -4.631 1.838 -4.209 1.00 0.00 C ATOM 102 O LYS A 7 -4.180 2.142 -5.313 1.00 0.00 O ATOM 103 CB LYS A 7 -6.504 0.396 -5.039 1.00 0.00 C ATOM 104 CG LYS A 7 -6.573 -0.996 -4.432 1.00 0.00 C ATOM 105 CD LYS A 7 -5.225 -1.698 -4.494 1.00 0.00 C ATOM 106 CE LYS A 7 -5.383 -3.182 -4.787 1.00 0.00 C ATOM 107 NZ LYS A 7 -5.166 -3.489 -6.228 1.00 0.00 N ATOM 0 H LYS A 7 -7.595 2.608 -4.989 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.252 1.101 -3.026 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.476 0.646 -5.465 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.787 0.390 -5.860 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.901 -0.926 -3.395 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.318 -1.589 -4.962 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.609 -1.237 -5.266 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.701 -1.567 -3.547 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.673 -3.749 -4.184 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.381 -3.506 -4.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.282 -4.510 -6.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.859 -2.968 -6.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.204 -3.203 -6.503 1.00 0.00 H new ATOM 164 N LYS A 11 1.209 4.297 2.457 1.00 0.00 N ATOM 165 CA LYS A 11 1.569 3.290 3.448 1.00 0.00 C ATOM 166 C LYS A 11 0.331 2.648 4.074 1.00 0.00 C ATOM 167 O LYS A 11 0.441 1.677 4.823 1.00 0.00 O ATOM 168 CB LYS A 11 2.440 3.913 4.542 1.00 0.00 C ATOM 169 CG LYS A 11 3.838 4.279 4.073 1.00 0.00 C ATOM 170 CD LYS A 11 4.486 5.300 4.994 1.00 0.00 C ATOM 171 CE LYS A 11 5.449 4.640 5.969 1.00 0.00 C ATOM 172 NZ LYS A 11 6.664 5.469 6.197 1.00 0.00 N ATOM 0 HA LYS A 11 2.131 2.509 2.936 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.947 4.808 4.921 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.517 3.214 5.375 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.455 3.382 4.031 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.790 4.680 3.061 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.020 6.041 4.399 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.714 5.833 5.549 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.943 4.469 6.919 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.743 3.664 5.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.294 4.984 6.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.161 5.611 5.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.386 6.392 6.589 1.00 0.00 H new ATOM 186 N ASP A 12 -0.845 3.191 3.767 1.00 0.00 N ATOM 187 CA ASP A 12 -2.096 2.664 4.303 1.00 0.00 C ATOM 188 C ASP A 12 -2.648 1.548 3.418 1.00 0.00 C ATOM 189 O ASP A 12 -3.857 1.324 3.372 1.00 0.00 O ATOM 190 CB ASP A 12 -3.130 3.785 4.433 1.00 0.00 C ATOM 191 CG ASP A 12 -3.134 4.411 5.814 1.00 0.00 C ATOM 192 OD1 ASP A 12 -2.164 5.127 6.144 1.00 0.00 O ATOM 193 OD2 ASP A 12 -4.106 4.186 6.565 1.00 0.00 O ATOM 0 H ASP A 12 -0.957 3.995 3.150 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.890 2.249 5.289 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.923 4.554 3.689 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.121 3.388 4.214 1.00 0.00 H new ATOM 198 N CYS A 13 -1.757 0.855 2.712 1.00 0.00 N ATOM 199 CA CYS A 13 -2.156 -0.232 1.825 1.00 0.00 C ATOM 200 C CYS A 13 -1.636 -1.576 2.334 1.00 0.00 C ATOM 201 O CYS A 13 -0.533 -1.995 1.982 1.00 0.00 O ATOM 202 CB CYS A 13 -1.628 0.024 0.414 1.00 0.00 C ATOM 203 SG CYS A 13 -2.299 1.523 -0.374 1.00 0.00 S ATOM 0 H CYS A 13 -0.752 1.029 2.738 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.245 -0.270 1.805 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.542 0.103 0.454 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.862 -0.838 -0.211 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.790 1.653 -1.563 1.00 0.00 H new ATOM 208 N PRO A 14 -2.425 -2.274 3.170 1.00 0.00 N ATOM 209 CA PRO A 14 -2.052 -3.564 3.722 1.00 0.00 C ATOM 210 C PRO A 14 -2.532 -4.733 2.865 1.00 0.00 C ATOM 211 O PRO A 14 -2.227 -5.891 3.153 1.00 0.00 O ATOM 212 CB PRO A 14 -2.760 -3.569 5.078 1.00 0.00 C ATOM 213 CG PRO A 14 -3.897 -2.595 4.960 1.00 0.00 C ATOM 214 CD PRO A 14 -3.749 -1.864 3.645 1.00 0.00 C ATOM 0 HA PRO A 14 -0.971 -3.689 3.780 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.125 -4.566 5.323 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.077 -3.275 5.875 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.853 -3.118 5.000 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.884 -1.891 5.792 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.532 -2.144 2.940 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.811 -0.784 3.778 1.00 0.00 H new ATOM 222 N ASN A 15 -3.285 -4.427 1.811 1.00 0.00 N ATOM 223 CA ASN A 15 -3.805 -5.457 0.919 1.00 0.00 C ATOM 224 C ASN A 15 -2.836 -5.725 -0.228 1.00 0.00 C ATOM 225 O ASN A 15 -3.223 -5.714 -1.398 1.00 0.00 O ATOM 226 CB ASN A 15 -5.170 -5.040 0.367 1.00 0.00 C ATOM 227 CG ASN A 15 -6.040 -6.231 0.017 1.00 0.00 C ATOM 228 OD1 ASN A 15 -6.189 -7.161 0.810 1.00 0.00 O ATOM 229 ND2 ASN A 15 -6.621 -6.209 -1.177 1.00 0.00 N ATOM 0 H ASN A 15 -3.548 -3.475 1.555 1.00 0.00 H new ATOM 0 HA ASN A 15 -3.919 -6.377 1.493 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -5.684 -4.422 1.104 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -5.027 -4.424 -0.521 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -7.218 -6.983 -1.468 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -6.470 -5.418 -1.803 1.00 0.00 H new ATOM 236 N VAL A 16 -1.576 -5.970 0.114 1.00 0.00 N ATOM 237 CA VAL A 16 -0.551 -6.242 -0.887 1.00 0.00 C ATOM 238 C VAL A 16 0.629 -6.991 -0.272 1.00 0.00 C ATOM 239 O VAL A 16 1.678 -6.406 -0.002 1.00 0.00 O ATOM 240 CB VAL A 16 -0.048 -4.940 -1.543 1.00 0.00 C ATOM 241 CG1 VAL A 16 0.536 -4.002 -0.498 1.00 0.00 C ATOM 242 CG2 VAL A 16 0.976 -5.246 -2.628 1.00 0.00 C ATOM 0 H VAL A 16 -1.240 -5.986 1.077 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.009 -6.866 -1.654 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.898 -4.441 -2.009 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.885 -3.090 -0.982 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.230 -3.753 0.236 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.373 -4.490 0.002 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.318 -4.314 -3.078 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.825 -5.771 -2.190 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.519 -5.873 -3.394 1.00 0.00 H new ATOM 252 N ILE A 17 0.449 -8.289 -0.052 1.00 0.00 N ATOM 253 CA ILE A 17 1.493 -9.117 0.528 1.00 0.00 C ATOM 254 C ILE A 17 1.432 -10.536 -0.026 1.00 0.00 C ATOM 255 O ILE A 17 0.353 -11.084 -0.252 1.00 0.00 O ATOM 256 CB ILE A 17 1.383 -9.162 2.065 1.00 0.00 C ATOM 257 CG1 ILE A 17 2.373 -10.173 2.648 1.00 0.00 C ATOM 258 CG2 ILE A 17 -0.038 -9.501 2.490 1.00 0.00 C ATOM 259 CD1 ILE A 17 2.364 -10.226 4.161 1.00 0.00 C ATOM 0 H ILE A 17 -0.413 -8.789 -0.268 1.00 0.00 H new ATOM 0 HA ILE A 17 2.449 -8.668 0.258 1.00 0.00 H new ATOM 0 HB ILE A 17 1.632 -8.175 2.454 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.141 -11.163 2.257 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.378 -9.923 2.307 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.096 -9.528 3.578 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.722 -8.743 2.109 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.315 -10.475 2.088 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.090 -10.964 4.504 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.626 -9.246 4.561 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.370 -10.506 4.509 1.00 0.00 H new ATOM 271 N SER A 18 2.603 -11.119 -0.237 1.00 0.00 N ATOM 272 CA SER A 18 2.710 -12.478 -0.764 1.00 0.00 C ATOM 273 C SER A 18 4.159 -12.808 -1.109 1.00 0.00 C ATOM 274 O SER A 18 4.847 -13.496 -0.354 1.00 0.00 O ATOM 275 CB SER A 18 1.827 -12.648 -2.004 1.00 0.00 C ATOM 276 OG SER A 18 2.185 -13.811 -2.730 1.00 0.00 O ATOM 0 H SER A 18 3.500 -10.671 -0.051 1.00 0.00 H new ATOM 0 HA SER A 18 2.367 -13.167 0.008 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.781 -12.711 -1.704 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.922 -11.772 -2.645 1.00 0.00 H new ATOM 0 HG SER A 18 1.606 -13.898 -3.516 1.00 0.00 H new ATOM 282 N SER A 19 4.617 -12.311 -2.253 1.00 0.00 N ATOM 283 CA SER A 19 5.984 -12.547 -2.701 1.00 0.00 C ATOM 284 C SER A 19 6.672 -11.232 -3.038 1.00 0.00 C ATOM 285 O SER A 19 7.613 -10.815 -2.361 1.00 0.00 O ATOM 286 CB SER A 19 5.988 -13.465 -3.922 1.00 0.00 C ATOM 287 OG SER A 19 5.942 -14.829 -3.538 1.00 0.00 O ATOM 0 H SER A 19 4.059 -11.740 -2.888 1.00 0.00 H new ATOM 0 HA SER A 19 6.532 -13.029 -1.892 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.132 -13.234 -4.557 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.884 -13.281 -4.515 1.00 0.00 H new ATOM 0 HG SER A 19 5.944 -15.394 -4.338 1.00 0.00 H new ATOM 293 N ILE A 20 6.192 -10.587 -4.090 1.00 0.00 N ATOM 294 CA ILE A 20 6.746 -9.317 -4.533 1.00 0.00 C ATOM 295 C ILE A 20 5.680 -8.480 -5.232 1.00 0.00 C ATOM 296 O ILE A 20 4.726 -9.013 -5.800 1.00 0.00 O ATOM 297 CB ILE A 20 7.944 -9.522 -5.487 1.00 0.00 C ATOM 298 CG1 ILE A 20 9.101 -10.192 -4.747 1.00 0.00 C ATOM 299 CG2 ILE A 20 8.396 -8.194 -6.083 1.00 0.00 C ATOM 300 CD1 ILE A 20 10.296 -10.481 -5.630 1.00 0.00 C ATOM 0 H ILE A 20 5.414 -10.925 -4.657 1.00 0.00 H new ATOM 0 HA ILE A 20 7.097 -8.791 -3.645 1.00 0.00 H new ATOM 0 HB ILE A 20 7.625 -10.171 -6.302 1.00 0.00 H new ATOM 0 HG12 ILE A 20 9.415 -9.551 -3.923 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.749 -11.126 -4.308 1.00 0.00 H new ATOM 0 HG21 ILE A 20 9.240 -8.364 -6.751 1.00 0.00 H new ATOM 0 HG22 ILE A 20 7.574 -7.748 -6.643 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.697 -7.519 -5.282 1.00 0.00 H new ATOM 0 HD11 ILE A 20 11.079 -10.956 -5.039 1.00 0.00 H new ATOM 0 HD12 ILE A 20 9.998 -11.147 -6.440 1.00 0.00 H new ATOM 0 HD13 ILE A 20 10.673 -9.548 -6.048 1.00 0.00 H new ATOM 312 N CYS A 21 5.852 -7.169 -5.182 1.00 0.00 N ATOM 313 CA CYS A 21 4.911 -6.245 -5.807 1.00 0.00 C ATOM 314 C CYS A 21 5.484 -5.685 -7.106 1.00 0.00 C ATOM 315 O CYS A 21 5.868 -4.518 -7.180 1.00 0.00 O ATOM 316 CB CYS A 21 4.547 -5.098 -4.851 1.00 0.00 C ATOM 317 SG CYS A 21 5.050 -5.358 -3.115 1.00 0.00 S ATOM 0 H CYS A 21 6.637 -6.716 -4.714 1.00 0.00 H new ATOM 0 HA CYS A 21 4.003 -6.802 -6.038 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.009 -4.180 -5.215 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.468 -4.946 -4.883 1.00 0.00 H new ATOM 415 N CYS A 29 9.644 -3.347 -3.823 1.00 0.00 N ATOM 416 CA CYS A 29 8.668 -3.533 -4.880 1.00 0.00 C ATOM 417 C CYS A 29 7.954 -2.212 -5.170 1.00 0.00 C ATOM 418 O CYS A 29 8.473 -1.138 -4.862 1.00 0.00 O ATOM 419 CB CYS A 29 7.666 -4.621 -4.483 1.00 0.00 C ATOM 420 SG CYS A 29 6.766 -4.285 -2.934 1.00 0.00 S ATOM 0 HA CYS A 29 9.178 -3.853 -5.788 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.943 -4.744 -5.290 1.00 0.00 H new ATOM 0 HB3 CYS A 29 8.197 -5.568 -4.383 1.00 0.00 H new ATOM 425 N LYS A 30 6.771 -2.290 -5.765 1.00 0.00 N ATOM 426 CA LYS A 30 5.996 -1.098 -6.098 1.00 0.00 C ATOM 427 C LYS A 30 5.125 -0.641 -4.925 1.00 0.00 C ATOM 428 O LYS A 30 4.247 0.203 -5.093 1.00 0.00 O ATOM 429 CB LYS A 30 5.114 -1.367 -7.319 1.00 0.00 C ATOM 430 CG LYS A 30 4.758 -0.111 -8.099 1.00 0.00 C ATOM 431 CD LYS A 30 3.253 0.107 -8.152 1.00 0.00 C ATOM 432 CE LYS A 30 2.588 -0.846 -9.132 1.00 0.00 C ATOM 433 NZ LYS A 30 1.229 -1.252 -8.676 1.00 0.00 N ATOM 0 H LYS A 30 6.324 -3.168 -6.028 1.00 0.00 H new ATOM 0 HA LYS A 30 6.703 -0.300 -6.324 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.628 -2.063 -7.982 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.196 -1.855 -6.993 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.235 0.753 -7.636 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.151 -0.188 -9.113 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.828 -0.036 -7.158 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.043 1.136 -8.444 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.516 -0.369 -10.110 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.210 -1.733 -9.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.809 -1.902 -9.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.300 -1.730 -7.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.628 -0.409 -8.583 1.00 0.00 H new ATOM 447 N ASN A 31 5.371 -1.198 -3.742 1.00 0.00 N ATOM 448 CA ASN A 31 4.603 -0.837 -2.557 1.00 0.00 C ATOM 449 C ASN A 31 5.000 0.546 -2.053 1.00 0.00 C ATOM 450 O ASN A 31 6.063 1.061 -2.397 1.00 0.00 O ATOM 451 CB ASN A 31 4.812 -1.875 -1.452 1.00 0.00 C ATOM 452 CG ASN A 31 3.988 -1.577 -0.214 1.00 0.00 C ATOM 453 OD1 ASN A 31 2.768 -1.744 -0.211 1.00 0.00 O ATOM 454 ND2 ASN A 31 4.653 -1.131 0.846 1.00 0.00 N ATOM 0 H ASN A 31 6.094 -1.899 -3.580 1.00 0.00 H new ATOM 0 HA ASN A 31 3.548 -0.816 -2.831 1.00 0.00 H new ATOM 0 HB2 ASN A 31 4.549 -2.863 -1.831 1.00 0.00 H new ATOM 0 HB3 ASN A 31 5.868 -1.908 -1.183 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.152 -0.912 1.707 1.00 0.00 H new ATOM 0 HD22 ASN A 31 5.664 -1.008 0.799 1.00 0.00 H new ATOM 461 N CYS A 32 4.138 1.142 -1.236 1.00 0.00 N ATOM 462 CA CYS A 32 4.400 2.465 -0.684 1.00 0.00 C ATOM 463 C CYS A 32 5.398 2.387 0.467 1.00 0.00 C ATOM 464 O CYS A 32 6.460 3.006 0.424 1.00 0.00 O ATOM 465 CB CYS A 32 3.099 3.109 -0.202 1.00 0.00 C ATOM 466 SG CYS A 32 3.193 4.912 -0.007 1.00 0.00 S ATOM 0 H CYS A 32 3.253 0.730 -0.942 1.00 0.00 H new ATOM 0 HA CYS A 32 4.830 3.080 -1.474 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.305 2.872 -0.910 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.818 2.665 0.753 1.00 0.00 H new ATOM 0 HG CYS A 32 2.444 5.280 0.990 1.00 0.00 H new